3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile

C19H16ClN5 — CID 156552412

IUPAC3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1
InChIInChI=1S/C19H16ClN5/c20-17-6-2-5-16-18(13-22-23-19(16)17)25-9-7-24(8-10-25)15-4-1-3-14(11-15)12-21/h1-6,11,13H,7-10H2
InChIKeyDNAUIXDQPGCEKK-UHFFFAOYSA-N
MW349.83 g/mol
LogP3.48
Rot. Bonds2

About 3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile

3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile (PubChem CID 156552412) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is 3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile
PubChem CID156552412
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC Name3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1
InChIInChI=1S/C19H16ClN5/c20-17-6-2-5-16-18(13-22-23-19(16)17)25-9-7-24(8-10-25)15-4-1-3-14(11-15)12-21/h1-6,11,13H,7-10H2
InChIKeyDNAUIXDQPGCEKK-UHFFFAOYSA-N
XLogP3.48
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile (CID 156552412) is 3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile is N#Cc1cccc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1.
What is the InChIKey of 3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile?
The InChIKey is DNAUIXDQPGCEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c20-17-6-2-5-16-18(13-22-23-19(16)17)25-9-7-24(8-10-25)15-4-1-3-14(11-15)12-21/h1-6,11,13H,7-10H2.
What are the key properties of 3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile?
3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile has a molecular weight of 349.83 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 156552412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).